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Response surface method Box-Behnken design-based optimization of organic fertilizer enrichment using bat guano 基于响应面法的箱-贝肯设计,利用蝙蝠粪优化有机肥增效
IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-08-23 DOI: 10.1007/s13738-024-03083-x
Jülide Erkmen

Agricultural environmental pollution needs to be reduced in our future. The biggest obstacles to preventing this situation are that agricultural inputs such as synthetic fertilizers increase product yield and scattered agricultural areas. This study involves the optimization of the production process of an easy-to-apply organic fertilizer with high nutritional value by subjecting bat guano, one of the valuable organic fertilizers, to anaerobic digestion together with cattle manure. Response surface method Box-Behnken design, a statistical model, was used for process optimization. The process input parameters were temperature, cattle manure, and bat manure, and the response value was considered as 2% total nitrogen. As a result of the optimization for a total nitrogen value of 2%, the optimum mixture ratio was determined as cattle manure 77.0448%, bat manure 12%, and temperature 40 °C. Analysis results showed that the addition of bat manure increased the N, P, K, and humic and fulvic acid values in the fertilizer. The study revealed that strong organic fertilizers can be used to increase the value of cattle manure organically. It also offers very promising results based on reducing agricultural pollution and ensuring agricultural sustainability.

未来需要减少农业环境污染。防止出现这种情况的最大障碍是农业投入(如合成肥料)会增加产品产量和分散农业区域。本研究通过将宝贵的有机肥料之一蝙蝠粪与牛粪一起进行厌氧消化,优化了一种营养价值高、易于施用的有机肥料的生产工艺。采用响应面法 Box-Behnken 设计(一种统计模型)进行工艺优化。工艺输入参数为温度、牛粪和蝙蝠粪,响应值为总氮的 2%。针对 2%的总氮值进行优化后,确定最佳混合比例为牛粪 77.0448%、蝙蝠粪 12%、温度 40 °C。分析结果表明,添加蝙蝠粪增加了肥料中的氮、磷、钾、腐殖酸和富里酸值。这项研究表明,可以使用强效有机肥料有机地提高牛粪的价值。在减少农业污染和确保农业可持续发展的基础上,它还提供了非常有前景的结果。
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引用次数: 0
Synthesis of novel quinazolinone-triheterocyclic hybrides as dual inhibition of urease and ache 合成新型喹唑啉酮-三杂环杂化物作为脲酶和胃酸的双重抑制剂
IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-08-21 DOI: 10.1007/s13738-024-03080-0
Emre Menteşe, Yeter Ünal Güzel, Gülay Akyüz, Nesrin Ünal Karaali

New triheteroyclic compounds containing quinazolinone, thiophene, andthiadiazole /thiazolidinone structureswere synthesized and characterized by FT-IR, 1H–NMR, and13C–NMRspectral data. The new compounds’ inhibitory activities on urease and acetylcholinesterase were assessed. All triheterocyclic compounds with thiadiazole ring have urease and acetylcholinesteraseinhibitory activities.Especially compound 5a; 3-[(5-(phenylamino)-1,3,4-thiadiazol-2-yl]methyl-2-(thiophen-3-ylmethyl)quinazolin-4(3H)-onehas the best urease inhibition result with 13.30 ± 0.15 µg/mL IC50 value, and it also has the best acetylcholinesterase inhibition with 20.30 ± 0.15 µg/mL IC50 value.

合成了含有喹唑啉酮、噻吩和噻二唑/噻唑烷酮结构的新的三杂环化合物,并通过傅立叶变换红外光谱、1H-NMR 和 13C-NMR 光谱数据对其进行了表征。评估了新化合物对脲酶和乙酰胆碱酯酶的抑制活性。特别是化合物 5a;3-[(5-(苯基氨基)-1,3,4-噻二唑-2-基]甲基-2-(噻吩-3-基甲基)喹唑啉-4(3H)-酮对尿素酶的抑制效果最好,为 13.它对乙酰胆碱酯酶的抑制效果也最好,IC50 值为 20.30 ± 0.15 µg/mL。
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引用次数: 0
Study on Eu3+-doped MgAl-LDH as carrier of chlorogenic acid and their fluorescent property 作为绿原酸载体的 Eu3+ 掺杂 MgAl-LDH 及其荧光特性研究
IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-08-19 DOI: 10.1007/s13738-024-03081-z
Xiaoqiang Shang, Tingting Li, Fang Guo, Yijun Liu, Yufeng Chen

Since drug release behavior depends on the interaction between the drugs and carriers, the present work is to study the drug delivery system based on magnesium aluminum layered double hydroxides containing europium (MgAl-Eu-LDH) for chlorogenic acid (CGA). Various characterizations, including X-ray diffraction (XRD), infrared spectrum, zeta potentials, UV–Vis absorption spectrum, scanning electron scanning electron microscope equipped with energy-dispersive X-ray spectroscopy (SEM–EDS), CHN elemental analysis, and fluorescent spectra, were employed to investigate the drug delivery system. Results revealed that the CGA was loaded into MgAl-Eu-LDH. The drug delivery system based on MgAl-Eu-LDH exhibited more slow and sustained release of CGA compared with that of the previous methotrexate or 5-fluorouracil, and the drug release experiment can be reproducible. Moreover, the MgAl-Eu-LDH showed different fluorescence before loading CGA, during loading CGA, and after releasing CGA. These results may provide a reference for the development of CGA drug delivery systems with slow and sustained release.

由于药物释放行为取决于药物和载体之间的相互作用,本研究工作旨在研究基于含铕的镁铝层状双氢氧化物(MgAl-Eu-LDH)的绿原酸(CGA)给药系统。研究采用了多种表征方法,包括 X 射线衍射 (XRD)、红外光谱、ZETA 电位、紫外可见吸收光谱、配备能量色散 X 射线光谱仪的扫描电子显微镜 (SEM-EDS)、CHN 元素分析和荧光光谱,来研究该给药系统。结果表明,CGA 被负载在 MgAl-Eu-LDH 中。与之前的甲氨蝶呤或 5-氟尿嘧啶相比,基于 MgAl-Eu-LDH 的给药系统能更缓慢、更持久地释放 CGA,且药物释放实验具有可重复性。此外,MgAl-Eu-LDH 在装载 CGA 之前、装载 CGA 期间和释放 CGA 之后显示出不同的荧光。这些结果可为开发缓释和持续释放的 CGA 给药系统提供参考。
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引用次数: 0
A time-controlled selective bromination and formylation of 2-arylimidazo[1,2-a]pyridines 一种时间可控的 2-芳基咪唑并[1,2-a]吡啶的选择性溴化和甲酰化反应
IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-08-19 DOI: 10.1007/s13738-024-03084-w
Sheiva Iranfar, Morteza Shiri, Soma Majedi, Arezoo Madankan, Seyyed Emad Hooshmand, Gul Bahar Alizadeh, Ahmed Al-Harrasi

An unexpected and selective synthetic technique was devised for 3-bromo-2-arylimidazo[1,2-a]pyridine and 3-formyl-2-arylimidazo[1,2-a]pyridine derivatives synthesis, utilizing DMSO and copper(II) bromide under time-controlled settings. Initially, the imidazopyridines underwent bromination, followed by the subsequent conversion of the brominated imidazopyridines into formylated imidazopyridines. This innovative technique has various advantages over previous ones, such as sequential synthesis of brominated and formylated imidazo[1,2-a]pyridines and, for the first time, utilizing CuBr2 and DMSO as dual active agents simultaneously. This practical process can moreover produce two widely used products in the medical and pharmaceutical realm which increases its efficiency and adaptability.

在时间可控的条件下,利用二甲基亚砜和溴化铜(II),设计出了一种意想不到的选择性合成技术,用于合成 3-溴-2-芳基咪唑并[1,2-a]吡啶和 3-甲酰基-2-芳基咪唑并[1,2-a]吡啶衍生物。首先对咪唑并吡啶进行溴化,然后将溴化的咪唑并吡啶转化为甲酰化的咪唑并吡啶。与以往的技术相比,这项创新技术具有多种优势,例如可按顺序合成溴化和甲酰化咪唑并[1,2-a]吡啶,还首次同时利用 CuBr2 和 DMSO 作为双重活性剂。此外,这一实用工艺还能生产两种在医疗和制药领域广泛使用的产品,从而提高了其效率和适应性。
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引用次数: 0
Preparation of magnesium carbonate hydroxide microsheets modified activated carbon fiber and its adsorption of heavy metals 碳酸镁氢氧化物微片改性活性炭纤维的制备及其对重金属的吸附作用
IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-08-17 DOI: 10.1007/s13738-024-03036-4
Zhen Jin, Yi-Fan Xiao, Min-Da Xu, De-Cai Wang, Qian-Xi Li, Chen-Xin Ding, Shu-Hao Zhou, Yu-Ming Su

Heavy metal pollution has become an increasingly prominent problem. Consequently, adsorbents with high heavy metal removal efficiency using a convenient synthesis method have to be developed urgently. The magnesium carbonate hydroxide microsheets modified activated carbon fiber (MCH@ACF) was prepared by a facile in situ hydrothermal method. The results of the characteristic of MCH@ACF indicated that a large amount of magnesium carbonate hydroxide porous microsheets is densely arranged on the surface of ACF. The Mn2+, Cu2+, Pb2+, and Cr2O72− ions adsorption kinetics of the MCH@ACF could be fitted with the pseudo-second-order model, and the results indicate the fast adsorption rate. The Mn2+, Cu2+, and Pb2+ ions adsorption on the MCH@ACF follow the Langmuir model, while the Cr2O72− adsorption on the MCH@ACF follows the Freundlich model. The theoretical adsorption capacity of the Mn2+, Cu2+, Pb2+, and Cr2O72− ions on the MCH@ACF is 558.6 mg/g, 1591.7 mg/g, 1802.8 mg/g, and 125.7 mg/g, respectively. The heavy metal ions removal performance of MCH@ACF under different pH conditions has been studied. Furthermore, the adsorption mechanism could be ascribed to the binding of heavy metal ions with carbonate or hydroxyl group. The results indicated that the MCH@ACF can be used as the potential suitable candidate for heavy metal removal.

重金属污染已成为一个日益突出的问题。因此,利用简便的合成方法开发具有高重金属去除效率的吸附剂迫在眉睫。本研究采用简便的原位水热法制备了碳酸镁氢氧化物微片改性活性炭纤维(MCH@ACF)。MCH@ACF的特性结果表明,大量的碳酸镁氢氧化物多孔微片密集地排列在ACF表面。MCH@ACF对Mn2+、Cu2+、Pb2+和Cr2O72-离子的吸附动力学用假秒阶模型拟合,结果表明吸附速率较快。Mn2+、Cu2+和Pb2+离子在MCH@ACF上的吸附遵循Langmuir模型,而Cr2O72-在MCH@ACF上的吸附遵循Freundlich模型。Mn2+、Cu2+、Pb2+ 和 Cr2O72- 在 MCH@ACF 上的理论吸附容量分别为 558.6 mg/g、1591.7 mg/g、1802.8 mg/g 和 125.7 mg/g。研究了 MCH@ACF 在不同 pH 值条件下的重金属离子去除性能。此外,其吸附机理可归结为重金属离子与碳酸盐或羟基的结合。结果表明,MCH@ACF 可作为去除重金属的潜在合适候选材料。
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引用次数: 0
Catalytic oxidation of alcohols catalyzed by gold-coated iron oxide magnetic nanoparticles in water 金涂层氧化铁磁性纳米粒子在水中催化的醇类氧化反应
IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-08-14 DOI: 10.1007/s13738-024-03068-w
Neda Motaghed, Rakhshan Hakimelahi, Majid Moghadam, Sahar Baniyaghoob

Gold-coated magnetic iron oxide nanoparticles (ION) (Fe3O4@Au) were synthesized and utilized as catalyst for alcohol oxidation with tert-butyl hydroperoxide (TBHP). First, iron oxide magnetic nanoparticles (Fe3O4) were prepared and finally coated with a thin layer of gold. Structure and composition of Fe3O4@Au nanocatalyst were characterized by XRD, TGA, and FT-IR analysis. Size and morphology and size of particles were determined through TEM. Surface properties and topographies of coated nanoparticles were investigated by the AFM technique. The magnetic properties of Fe3O4 and Fe3O4@Au nanoparticles were measured by VSM technique. After confirming the structure of gold-coated magnetic ION, its performance for the oxidation of various aliphatic and aromatic alcohols with TBHP was studied in water. Finally, the reusability of Fe3O4@Au nanocatalyst was evaluated after five consecutive cycles in the 4-methoxybenzyl alcohol oxidation. The measured results revealed that the gold-coated iron oxide magnetic nanoparticles can be reused well in the oxidation processes of alcohols with high efficiency.

合成了金涂层磁性氧化铁纳米颗粒(ION)(Fe3O4@Au),并将其用作叔丁基过氧化氢(TBHP)氧化酒精的催化剂。首先制备了氧化铁磁性纳米粒子(Fe3O4),最后在其表面镀上一层薄金。通过 XRD、TGA 和 FT-IR 分析对 Fe3O4@Au 纳米催化剂的结构和组成进行了表征。通过 TEM 确定了颗粒的大小、形态和尺寸。用原子力显微镜技术研究了涂层纳米粒子的表面性质和形貌。利用 VSM 技术测量了 Fe3O4 和 Fe3O4@Au 纳米粒子的磁性能。在确认了金涂层磁性离子的结构后,研究了其在水中用 TBHP 氧化各种脂肪族和芳香族醇的性能。最后,评估了 Fe3O4@Au 纳米催化剂在 4-甲氧基苄醇氧化中连续使用五个周期后的可重复使用性。测量结果表明,金涂层氧化铁磁性纳米粒子可在醇类氧化过程中高效重复使用。
{"title":"Catalytic oxidation of alcohols catalyzed by gold-coated iron oxide magnetic nanoparticles in water","authors":"Neda Motaghed,&nbsp;Rakhshan Hakimelahi,&nbsp;Majid Moghadam,&nbsp;Sahar Baniyaghoob","doi":"10.1007/s13738-024-03068-w","DOIUrl":"10.1007/s13738-024-03068-w","url":null,"abstract":"<div><p>Gold-coated magnetic iron oxide nanoparticles (ION) (Fe<sub>3</sub>O<sub>4</sub>@Au) were synthesized and utilized as catalyst for alcohol oxidation with <i>tert</i>-butyl hydroperoxide (TBHP). First, iron oxide magnetic nanoparticles (Fe<sub>3</sub>O<sub>4</sub>) were prepared and finally coated with a thin layer of gold. Structure and composition of Fe<sub>3</sub>O<sub>4</sub>@Au nanocatalyst were characterized by XRD, TGA, and FT-IR analysis. Size and morphology and size of particles were determined through TEM. Surface properties and topographies of coated nanoparticles were investigated by the AFM technique. The magnetic properties of Fe<sub>3</sub>O<sub>4</sub> and Fe<sub>3</sub>O<sub>4</sub>@Au nanoparticles were measured by VSM technique. After confirming the structure of gold-coated magnetic ION, its performance for the oxidation of various aliphatic and aromatic alcohols with TBHP was studied in water. Finally, the reusability of Fe<sub>3</sub>O<sub>4</sub>@Au nanocatalyst was evaluated after five consecutive cycles in the 4-methoxybenzyl alcohol oxidation. The measured results revealed that the gold-coated iron oxide magnetic nanoparticles can be reused well in the oxidation processes of alcohols with high efficiency.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"21 9","pages":"2315 - 2324"},"PeriodicalIF":2.2,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142175411","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis of novel 3-bromosulfanilamide acyl thiourea derivatives: a study on urease inhibition and their molecular docking 新型 3-溴磺酰胺酰基硫脲衍生物的合成:脲酶抑制作用及其分子对接研究
IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-08-12 DOI: 10.1007/s13738-024-03076-w
Um-e-Farwa, Atteeque Ahmed, Aamer Saeed, Imran Shafique, Muhammad Saleem, Jabir Hussain, Amara Mumtaz, Hummera Rafique

In this work, it is designed and synthesized therapeutically active anti-urease agents based on 3-bromosulfanilamide-based acyl thioureas (4a-j) through reaction of brominated sulfanilamide with aromatic acids via isothiocyanate formation and characterized by using FT-IR, 1HNMR, 13C NMR and MS analysis. The freshly prepared compounds were screened for in vitro urease inhibition assay. The derivative 4a with an un-substituted phenyl group showed IC50 value of 17.02 ± 0.011 against urease as compared to the standard thiourea (IC50 = 21 ± 0.12 µM). Structure activity relationship (SAR) revealed that the electronic and positional effects of substituents on phenyl ring play important role for the inhibition of clinically important enzymes. Additionally, in silico investigation was carried out which demonstrated that the compounds have exhibited polar and nonpolar interaction with the crucial residues in the binding site of urease. The in vitro and in silico studies are in agreement as per kinetics and docking results indicating that the synthesized 3-bromosulfanilamide-based acyl thiourea derivatives may serve as potential hits for the discovery of new urease inhibitors.

本研究通过溴化磺胺与芳香酸反应生成异硫氰酸酯,设计并合成了基于 3-溴磺酰胺基酰基硫脲类(4a-j)的具有治疗活性的抗尿酸酶药物,并利用傅立叶变换红外光谱、1HNMR、13C NMR 和 MS 分析对其进行了表征。对新制备的化合物进行了体外脲酶抑制试验。与标准硫脲(IC50 = 21 ± 0.12 µM)相比,未取代苯基的衍生物 4a 对脲酶的 IC50 值为 17.02 ± 0.011。结构活性关系(SAR)显示,苯环上取代基的电子效应和位置效应在抑制临床重要酶方面发挥了重要作用。此外,还进行了硅学研究,结果表明这些化合物与脲酶结合位点上的关键残基具有极性和非极性相互作用。根据动力学和对接结果,体外研究和硅学研究结果一致,这表明合成的 3-溴磺酰胺基酰基硫脲衍生物可能成为发现新的尿素酶抑制剂的潜在靶点。
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引用次数: 0
Application of metalated covalent organic frameworks (MCOFs) for adsorption and separation of pollutants: a review study 应用金属化共价有机框架(MCOFs)吸附和分离污染物:综述研究
IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-08-10 DOI: 10.1007/s13738-024-03070-2
Nematullah Kurd, Abbas Afkhami, Reza Yeganeh, Hanieh Ganji

Numerous chemical and physical features of porous materials depend on the presence of metal ions in their structure. Metalated organic covalent frameworks (MCOFs), which are formed by combining organic covalent frameworks (COFs) with metal ions, integrate high-stability covalent bonds with flexible coordinate bonds and thus have the common characteristics of COFs and metal species such as extraordinary chemical stability, regular structure, and flexibility in design, high mechanical strength, low density, and permanent porosity. These characteristics have caused MCOFs to be used in various fields such as energy storage, measurement and analysis, biomedical applications, catalysis, molecular adsorption, and separation. Our review attempts to provide an overview of the recent research progress on the applications of MCOFs for the adsorption and separation of different pollutants. Strategies used for MCOF-based adsorption and separation applications, as well as existing challenges and future directions for research in this area, are summarized.

多孔材料的许多化学和物理特征都取决于其结构中金属离子的存在。金属化有机共价框架(MCOFs)是由有机共价框架(COFs)与金属离子结合而成,它将高稳定性共价键与柔性坐标键结合在一起,因此具有 COFs 和金属物种的共同特点,如超强的化学稳定性、规则的结构和设计灵活性、高机械强度、低密度和永久多孔性。这些特点使得 MCOFs 被广泛应用于能量存储、测量和分析、生物医学应用、催化、分子吸附和分离等领域。我们的综述试图概述 MCOFs 在吸附和分离不同污染物方面的最新研究进展。综述了基于 MCOF 的吸附和分离应用所采用的策略,以及该领域现有的挑战和未来的研究方向。
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引用次数: 0
Development of the sensitivity of nanostructured platinum electrodes by effect modified by adatoms (As, Sb, Pb and Sn) for electrocatalytic properties 用金刚原子(As、Sb、Pb 和 Sn)修饰纳米结构铂电极,提高其电催化性能的灵敏度
IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-08-08 DOI: 10.1007/s13738-024-03064-0
Ahmad Khalf Alkhawaldeh, Iyad Y. Natsheh, Majd M. Alsaleh, Mohamad Shatnawi, Wesam Shahrour, Majdi M. Majdalawi, Ali Ata Alsarhan

Adatoms on metallic surfaces appear to be inexpensive reversible surface alloys. Platinum nanostructured electrode (PtNPs) opens up new avenues in electrochemistry. The prepared platinum nanostructured on a tantalum substrate using a square wave potential regime was permitted to maintain an open circuit via a 1 × 10–3 M solution that included an ion of one element Sb, Sn, As, or Pb. As a result, the closeness of the permanently adsorbed adatoms on the previously described Pt-nanostructured electrodes was proved by energy-dispersive X-ray spectroscopy, cyclic voltammetry and scanning electron microscopy. The electrocatalytic properties of prepared adatoms on new platinum nanostructures deposited on tantalum supporting structures were tested by the examination of electrooxidation of formic acid and methanol in 0.5 M H2SO4. The results of the previously mentioned tools showed the electrocatalytic characteristics of the nanoparticles ready exterior were improved by the adatoms of the four systems with varying levels of progress. The optimum conditions were set at 100 Hz frequency,  − 0.4 V, and 0.0 V below the square wave limits in addition, above at amplitude 0.4 V, to prepare nanostructured platinum deposits. The current peak (Ip) and the current of chronoamperometric (ICA) of HCOOH solution oxidation on Pt-nanostructured Snad (47 mAcm−2, 130 µAcm−2) have higher values than Asad (20 mAcm−2, 55 µAcm−2), Sbad (34 mAcm−2, 100 µAcm−2) and Pbad (24 mAcm−2, 30µAcm−2)-Pt electrode.

金属表面的原子似乎是廉价的可逆表面合金。纳米铂电极(PtNPs)为电化学开辟了新途径。在钽基底上使用方波电位机制制备的纳米铂电极可通过 1 × 10-3 M 溶液保持开路,该溶液包含一种 Sb、Sn、As 或 Pb 元素的离子。因此,能量色散 X 射线光谱法、循环伏安法和扫描电子显微镜证明了之前描述的铂纳米结构电极上永久吸附的吸附原子的紧密性。通过检测 0.5 M H2SO4 中甲酸和甲醇的电氧化作用,测试了沉积在钽支撑结构上的新型铂纳米结构上制备的原子的电催化特性。前述工具的结果表明,四种体系的金刚原子以不同程度的进步改善了纳米颗粒外部准备就绪的电催化特性。最佳条件设定为频率 100 Hz、- 0.4 V 和低于方波极限 0.0 V,此外,高于振幅 0.4 V,以制备纳米结构的铂沉积物。铂纳米结构 Snad(47 mAcm-2,130 µAcm-2)电极上 HCOOH 溶液氧化的电流峰值(Ip)和计时器电流(ICA)均高于 Asad(20 mAcm-2,55 µAcm-2)、Sbad(34 mAcm-2,100 µAcm-2)和 Pbad(24 mAcm-2,30 µAcm-2)-铂电极。
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引用次数: 0
The best performing color space and machine learning regression algorithm for the accurate estimation of chromium (VI) and iron (III) in aqueous samples using low-cost and portable flatbed scanner colorimetry 利用低成本便携式平板扫描仪比色法准确估算水样中铬(VI)和铁(III)的最佳色彩空间和机器学习回归算法
IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-08-06 DOI: 10.1007/s13738-024-03073-z
Chairul Ichsan, Siti Rodiah

The study utilizes the colorimetric method (involving 1,5-diphenylcarbazide and potassium thiocyanate as complexing agents), computer vision, and machine learning (ML) regression algorithms to determine the content of Cr (VI) and Fe (III) in water samples. To process digital images of water samples, the integration technique utilized a flatbed scanner known as the CanoScan LiDE 100, operating as a digital image capture device, and its performance was compared to that of conventional instruments. The study reveals that PolyReg and SVR-Poly are the most reliable ML regression algorithms for processing color space data (G and B of RGB, c* of CIELch, and b* of CIELab) of digital images of water samples that contain Cr (VI) and Fe (III). The mean absolute percentage error (MAPE) of the ML regression algorithms PolyReg and SVR-Poly for determining the content of Cr (VI) and Fe (III) is < 10% (with 8.48% error for Cr (VI) determination using PolyReg G of RGB and 6.78% error for Fe (III) determination using PolyReg B of RGB) in the estimation algorithm model. The Mean Absolute Percentage Error (MAPE) indicates that the prediction method is highly accurate. The Limit of Detection (LOD) value of the flatbed scanner colorimetric method integrated with PolyReg G of Red–Green–Blue (RGB) for Chromium (VI) and Blue of RGB for Iron (III) is approximately 0.02 mg/L. The Limit of Detection (LOD) for Chromium (VI) and Iron (III) is 0.0209 mg/L and 0.0257 mg/L, respectively. The limit of detection (LOD) values from this technique are superior to those obtained from certain UV–vis spectrometric and colorimetric methods. The low LOD values demonstrate that this technique is suitable for estimating the concentration of Cr (VI) and Fe (III) in water samples for quality assessment purposes, as these values are below the maximum concentration levels established by various regulations, including US-EPA, ASEAN, and EECCA.

Graphical abstract

该研究利用比色法(涉及作为络合剂的 1,5-二苯基卡巴肼和硫氰酸钾)、计算机视觉和机器学习回归算法来确定水样中六价铬和三价铁的含量。为了处理水样的数字图像,该集成技术利用了被称为 CanoScan LiDE 100 的平板扫描仪作为数字图像捕获设备,并将其性能与传统仪器进行了比较。研究表明,PolyReg 和 SVR-Poly 是处理含六价铬和三价铁水样数字图像的色彩空间数据(RGB 的 G 和 B、CIELch 的 c* 和 CIELab 的 b*)的最可靠的 ML 回归算法。在估计算法模型中,用于确定铬(VI)和铁(III)含量的 ML 回归算法 PolyReg 和 SVR-Poly 的平均绝对百分比误差(MAPE)为 <10%(使用 RGB 的 PolyReg G 测定铬(VI)的误差为 8.48%,使用 RGB 的 PolyReg B 测定铁(III)的误差为 6.78%)。平均绝对百分比误差 (MAPE) 表明预测方法非常准确。平板扫描仪比色法与红-绿-蓝(RGB)PolyReg G 结合测定铬(VI)和 RGB 蓝色测定铁(III)的检出限(LOD)值约为 0.02 毫克/升。铬 (VI) 和铁 (III) 的检测限分别为 0.0209 mg/L 和 0.0257 mg/L。该技术的检测限(LOD)值优于某些紫外可见光谱法和比色法。较低的检出限值表明,该技术适用于估算水样中六价铬和铁(III)的浓度,以进行水质评估,因为这些值低于各种法规(包括美国环保局、东盟和东欧和中亚经济共同体)规定的最大浓度水平。
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引用次数: 0
期刊
Journal of the Iranian Chemical Society
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